2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine

C12H10N4OS — CID 79997786

IUPAC2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(CSc3ccncn3)oc2c1
InChIInChI=1S/C12H10N4OS/c13-8-1-2-9-10(5-8)17-11(16-9)6-18-12-3-4-14-7-15-12/h1-5,7H,6,13H2
InChIKeyYELLMKTUTPCDRF-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.49
Rot. Bonds3

About 2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine

2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine (PubChem CID 79997786) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
PubChem CID79997786
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(CSc3ccncn3)oc2c1
InChIInChI=1S/C12H10N4OS/c13-8-1-2-9-10(5-8)17-11(16-9)6-18-12-3-4-14-7-15-12/h1-5,7H,6,13H2
InChIKeyYELLMKTUTPCDRF-UHFFFAOYSA-N
XLogP2.49
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine (CID 79997786) is 2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine is Nc1ccc2nc(CSc3ccncn3)oc2c1.
What is the InChIKey of 2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine?
The InChIKey is YELLMKTUTPCDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c13-8-1-2-9-10(5-8)17-11(16-9)6-18-12-3-4-14-7-15-12/h1-5,7H,6,13H2.
What are the key properties of 2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine?
2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine has a molecular weight of 258.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79997786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).